N-ethyl-2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide

• ChemBase编号: 370777
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC(=O)NCC)Cc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)CN1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c1-4-21-18(24)13-22-10-9-19(25)23(17(12-22)14(2)3)11-15-5-7-16(20)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: HPSBPTJQGBZEFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}acetamide
• 别名: N-ethyl-2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.558623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19625661
• LogD (pH = 7.4): 1.6221089
• Log P: 1.79682
• 摩尔折射率: 96.2142 cm^3
• 极化性: 37.147636 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6